PubChemLite - D-myo-inositol, 1-(2r)-2,3-bis(1-oxohexadecyl)oxypropyl hydrogen phosphate 3-(dihydrogen phosphate) (C41H80O16P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36+,37+,38-,39-,40-,41+/m1/s1

InChIKey

SZPQTEWIRPXBTC-KFOWTEFUSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	891.49948	311.0
[M+Na]+	913.48142	301.6
[M-H]-	889.48492	305.8
[M+NH4]+	908.52602	311.6
[M+K]+	929.45536	304.6
[M+H-H2O]+	873.48946	287.4
[M+HCOO]-	935.49040	308.4
[M+CH3COO]-	949.50605	300.2
[M+Na-2H]-	911.46687	279.5
[M]+	890.49165	311.0
[M]-	890.49275	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.49948

311.0

[M+Na]+

913.48142

301.6

[M-H]-

889.48492

305.8

[M+NH4]+

908.52602

311.6

[M+K]+

929.45536

304.6

[M+H-H2O]+

873.48946

287.4

[M+HCOO]-

935.49040

308.4

[M+CH3COO]-

949.50605

300.2

[M+Na-2H]-

911.46687

279.5

[M]+

890.49165

311.0

[M]-

890.49275

311.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

D-myo-inositol, 1-(2r)-2,3-bis(1-oxohexadecyl)oxypropyl hydrogen phosphate 3-(dihydrogen phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe